Maximizing the Localized Relaxation: The Origin of the Outstanding Oxygen Storage Capacity of κ-Ce2Zr2O8

被引：89

作者：

Wang, Hai-Feng ^{[1
]}

Guo, Yang-Long ^{[1
]}

Lu, Guan-Zhong ^{[1
]}

Hu, P. ^{[2
]}

机构：

[1] E China Univ Sci & Technol, Res Inst Ind Catalysis, Shanghai 200237, Peoples R China

[2] Queens Univ Belfast, Sch Chem & Chem Engn, Belfast BT9 5AG, Antrim, North Ireland

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2009年 / 48卷 / 44期

关键词：

cerium oxide; density functional calculations; oxygen storage; site vacancies; solid-state structures; ZIRCONIA SOLID-SOLUTIONS; LOW-INDEX SURFACES; ELECTRONIC-STRUCTURE; CRYSTAL-STRUCTURE; FUEL-CELL; CERIA; OXIDES; STORAGE/RELEASE; SPECTROSCOPY; TRANSITION;

D O I：

10.1002/anie.200903907

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Pretty vacant: The excellent oxygen storage capacity (OSC) Of κ-Ce2Zr2O8 (see picture; Ce gray, Zr green, O red) is shown to be a result of its unique structural features; after removing oxygen atoms, the structural relaxation is local (vacancy shown in brown), and both the localized structural relaxation and the number of localized structural relaxations are maximized. © 2009 Wiley-VCH Verlag GmbH & Co. KGaA.

引用

页码：8289 / 8292

页数：4

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